4-(2-(4-(4-(1-(6,7,10-trioxaspiro[4.5]decan-8-yl)vinyl)phenoxy)phenoxy)ethoxy)-4-oxobutanoic acid

ID: ALA4878584

PubChem CID: 44232809

Max Phase: Preclinical

Molecular Formula: C27H30O9

Molecular Weight: 498.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(Oc2ccc(OCCOC(=O)CCC(=O)O)cc2)cc1)C1COC2(CCCC2)OO1

Standard InChI:  InChI=1S/C27H30O9/c1-19(24-18-33-27(36-35-24)14-2-3-15-27)20-4-6-22(7-5-20)34-23-10-8-21(9-11-23)31-16-17-32-26(30)13-12-25(28)29/h4-11,24H,1-3,12-18H2,(H,28,29)

Standard InChI Key:  RVIQDKQNYYLFAU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878584

   4-Oxo-4-[2-[4-[4-[1-(6,7,10-trioxaspiro[4.5]decan-8-yl)ethenyl]phenoxy]phenoxy]ethoxy]butanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 498.53

Molecular Weight (Monoisotopic): 498.1890

AlogP: 4.90

#Rotatable Bonds: 11

Polar Surface Area: 109.75

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.69

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: 0.26

References

1. Shukla M, Hassam M, Kumar Yadav D, Sharma S, Singh C, Puri SK, Shrivastava R, Prakash Verma V..  (2021)  Synthesis of novel 1,2,4-trioxanes and antimalarial evaluation against multidrug-resistant Plasmodium yoelii nigeriensis.,  49  [PMID:34365007] [10.1016/j.bmcl.2021.128305]

Source

Source(1):

• Scientific Literature